N-[(7R,8aS)-1,4-dioxo-octahydropyrrolo[1,2-a]piperazin-7-yl]-2-(2-methoxyphenyl)acetamide

• ChemBase ID: 631016
• Molecular Formular: C16H19N3O4
• Molecular Mass: 317.33976
• Monoisotopic Mass: 317.1375561
• SMILES: N12[C@H](C(=O)NCC1=O)C[C@H](C2)NC(=O)Cc1c(OC)cccc1
• Canonical SMILES: COc1ccccc1CC(=O)N[C@@H]1C[C@@H]2N(C1)C(=O)CNC2=O
• InChI: InChI=1S/C16H19N3O4/c1-23-13-5-3-2-4-10(13)6-14(20)18-11-7-12-16(22)17-8-15(21)19(12)9-11/h2-5,11-12H,6-9H2,1H3,(H,17,22)(H,18,20)/t11-,12+/m1/s1
• InChIKey: PAQKSCGRFJOPDC-NEPJUHHUSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(7R,8aS)-1,4-dioxo-octahydropyrrolo[1,2-a]piperazin-7-yl]-2-(2-methoxyphenyl)acetamide
• IUPAC Traditional name: N-[(7R,8aS)-1,4-dioxo-hexahydropyrrolo[1,2-a]piperazin-7-yl]-2-(2-methoxyphenyl)acetamide
• Synonyms: N-[(7R,8aS)-1,4-dioxooctahydropyrrolo[1,2-a]pyrazin-7-yl]-2-(2-methoxyphenyl)acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.960521
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.1282022
• LogD (pH = 7.4): -1.1283067
• Log P: -1.1282009
• Molar Refractivity: 81.3943 cm^3
• Polarizability: 31.65514 Å^3
• Polar Surface Area: 87.74 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: -0.23
• LOG S: -2.63
• Polar Surface Area: 87.74 Å^2
• Rotatable Bonds: 4